# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a822cc0-4799-401d-9edf-4ac5379c6c46/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CaZn(SiO3)2 / C2/c (15) / materials id 6693](https://mdr.nims.go.jp/datasets/24f50465-340a-49fb-96b8-97ddec71af3d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Si Ca Zn   1.0     9.8320339299999997    0.0000000000000000    0.0318420600000000     0.0000000000000000    8.9259548399999993    0.0000000000000000    -1.4600477100000000    0.0000000000000000    5.0556758100000003 O Si Ca Zn  24   8   4   4Direct   0.8510907800000000  0.4803683100000000  0.4947396000000000   0.1489092200000000  0.4803683100000000  0.0052604000000000   0.1489092200000000  0.5196316900000000  0.5052604000000001   0.8510907800000000  0.5196316900000000  0.9947395999999999   0.8608854600000000  0.2489551600000000  0.8260266700000000   0.1391145400000000  0.2489551600000000  0.6739733299999999   0.1391145400000000  0.7510448400000000  0.1739733300000000   0.8608854600000000  0.7510448400000000  0.3260266700000000   0.6154800800000000  0.5898915800000000  0.1442321100000000   0.3845199200000000  0.5898915800000000  0.3557678900000000   0.3845199200000000  0.4101084200000000  0.8557678900000000   0.6154800800000000  0.4101084200000000  0.6442321100000000   0.3510907800000000  0.9803683100000000  0.4947396000000000   0.6489092200000000  0.9803683100000000  0.0052604000000000   0.6489092200000000  0.0196316900000000  0.5052604000000001   0.3510907800000000  0.0196316900000000  0.9947395999999999   0.3608854600000000  0.7489551600000000  0.8260266700000000   0.6391145400000000  0.7489551600000000  0.6739733299999999   0.6391145400000000  0.2510448400000000  0.1739733300000000   0.3608854600000000  0.2510448400000000  0.3260266700000000   0.1154800800000000  0.0898915800000000  0.1442321100000000   0.8845199200000000  0.0898915800000000  0.3557678900000000   0.8845199200000000  0.9101084200000000  0.8557678900000000   0.1154800800000000  0.9101084200000000  0.6442321100000000   0.7864681900000000  0.4065219400000000  0.7303995700000000   0.2135318100000000  0.4065219400000000  0.7696004300000000   0.2135318100000000  0.5934780600000000  0.2696004300000000   0.7864681900000000  0.5934780600000000  0.2303995700000000   0.2864681900000000  0.9065219400000000  0.7303995700000000   0.7135318100000000  0.9065219400000000  0.7696004300000000   0.7135318100000000  0.0934780600000000  0.2696004300000000   0.2864681900000000  0.0934780600000000  0.2303995700000000   0.0000000000000000  0.2990948100000000  0.2500000000000000   0.0000000000000000  0.7009051900000001  0.7500000000000000   0.5000000000000000  0.7990948099999999  0.2500000000000000   0.5000000000000000  0.2009051900000000  0.7500000000000000   0.0000000000000000  0.9059870400000000  0.2500000000000000   0.0000000000000000  0.0940129600000000  0.7500000000000000   0.5000000000000000  0.4059870400000000  0.2500000000000000   0.5000000000000000  0.5940129599999999  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000